N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide

C26H28N2O3 — CID 155520693

IUPACN-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide
SMILESCCCCCCCNC(=O)C12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIInChI=1S/C26H28N2O3/c1-2-3-4-5-10-15-27-25(31)26-18-13-8-6-11-16(18)20(17-12-7-9-14-19(17)26)21-22(26)24(30)28-23(21)29/h6-9,11-14,20-22H,2-5,10,15H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyUPMMVZTYVHPJGZ-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.41
Rot. Bonds7

About N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide

N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide (PubChem CID 155520693) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide.

Molecular Properties

Compound NameN-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide
PubChem CID155520693
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC NameN-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide
SMILESCCCCCCCNC(=O)C12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIInChI=1S/C26H28N2O3/c1-2-3-4-5-10-15-27-25(31)26-18-13-8-6-11-16(18)20(17-12-7-9-14-19(17)26)21-22(26)24(30)28-23(21)29/h6-9,11-14,20-22H,2-5,10,15H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyUPMMVZTYVHPJGZ-UHFFFAOYSA-N
XLogP3.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

11-Benzyl-11-azatetracyclo[6.5.2.0~2,7~.0~9,13~]pentadeca-2,4,6-triene-10,12,14-trione
CID 2832443
(1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 10342621
9,10-Dihydro-9,10-ethanoanthracene-11,12-dicarboximide
CID 601392
2-(2-phenylethyl)-3a,4,9,9a-tetrahydro-1H-4,9-ethanobenzo[f]isoindole-1,3,10(2H)-trione
CID 2856948
N-(2-{16,18-dioxo-17-azapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl}ethyl)acetamide
CID 2960427
(1S,4aS,10aR)-N-(2,2-diphenylpropyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 44403557
(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 44403571
17-Heptyl-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155519911
1-(Benzyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155550809
(9R,10S,11S,15R)-13-methyl-10,11-dihydro-9H-9,10-[3,4]epipyrroloanthracene-12,14(13H,15H)-dione
CID 16411222
Benzo[f]isoindol-1,3(1H,3H)-dione, 3a,4,9,9a-tetrahydro-4,9-O-benzeno-2-hexyl-
CID 601368
17-Octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 122366667

Frequently Asked Questions

What is the IUPAC name of N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide?
The IUPAC name of N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide (CID 155520693) is N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide.
What is the SMILES notation for N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide?
The canonical SMILES for N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide is CCCCCCCNC(=O)C12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12.
What is the InChIKey of N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide?
The InChIKey is UPMMVZTYVHPJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-2-3-4-5-10-15-27-25(31)26-18-13-8-6-11-16(18)20(17-12-7-9-14-19(17)26)21-22(26)24(30)28-23(21)29/h6-9,11-14,20-22H,2-5,10,15H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide?
N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide is sourced from PubChem (CID 155520693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).